< Back to small molecule database

US20240059691, Example 1277

E3L032315
Internal ID: BDB032315
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032315/BDB032315.sdf
Basic Properties
Compound ID
E3L032315
Internal ID
BDB032315
Molecular formula
C19H17ClF2N8
Molecular weight
430.850000
Exact mass
430.123277
XLogP
3.7727
TPSA
87.5500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
UPPRVHQOSXWZLP-UHFFFAOYSA-N
SMILES
FC(F)c1nnc2n1CCN(c1ccc(CNc3ccnc4[nH]c(Cl)cc34)cn1)C2
Aliases
BDBM652543 (preferred) US20240059691, Example 1277 (source_name) BDBM652543 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM652543 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652543 Open - 10.7270/Q2NG4VVD
PubChem CID171362725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)c1nnc2n1CCN(c1ccc(CNc3ccnc4[nH]c(Cl)cc34)cn1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032315/BDB032315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032315/BDB032315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032315/BDB032315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032315/BDB032315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032315/BDB032315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652543 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1